Information card for entry 4510612

Structure parameters

• Chemical name: 3,5-dinitrobenzoic acid
• Formula: C7 H4 N2 O6
• Calculated formula: C7 H4 N2 O6
• SMILES: O=N(=O)c1cc(N(=O)=O)cc(C(=O)O)c1
• Title of publication: Tuning Proton Disorder in 3,5-Dinitrobenzoic Acid Dimers: the Effect of Local Environment
• Authors of publication: Jones, Andrew O. F.; Blagden, Nicholas; McIntyre, Garry J.; Parkin, Andrew; Seaton, Colin C.; Thomas, Lynne H.; Wilson, Chick C.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 497
• a: 9.9026 ± 0.001 Å
• b: 8.9085 ± 0.0008 Å
• c: 9.4714 ± 0.0007 Å
• α: 90°
• β: 96.533 ± 0.003°
• γ: 90°
• Cell volume: 830.12 ± 0.13 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No